#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cql s SER -5 N 0.00 0.87 -0.20 1.61 0.01 -1.26 -5.12 113.70 109.61 2cql s SER -5 Ca 0.00 -1.42 -0.29 0.00 1.31 0.00 0.00 55.95 55.55 2cql s SER -5 Cb 0.00 0.28 0.00 0.00 0.21 0.00 0.00 66.02 66.51 2cql s SER -5 CO 0.00 -0.80 1.10 -0.44 0.41 0.00 0.00 173.24 173.51 2cql s SER -4 N -3.27 7.07 0.00 2.44 0.01 -1.26 -4.99 113.70 113.70 2cql s SER -4 Ca 0.38 1.48 0.00 0.00 1.31 0.00 0.00 55.95 59.12 2cql s SER -4 Cb 0.07 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.76 2cql s SER -4 CO 0.14 -0.68 0.00 0.61 0.41 0.00 0.00 173.24 173.72 2cql n GLY -3 N 3.39 1.00 2.94 3.44 0.00 -1.26 -5.14 105.19 109.55 2cql n GLY -3 Ca 0.12 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.02 2cql n GLY -3 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cql s SER -2 N -0.29 -0.07 0.15 1.61 1.04 -1.26 -5.13 113.70 109.74 2cql s SER -2 Ca 0.00 0.14 -0.31 0.00 0.48 0.00 0.00 55.95 56.26 2cql s SER -2 Cb 0.00 0.14 -0.08 0.00 0.10 0.00 0.00 66.02 66.17 2cql s SER -2 CO 0.00 -0.03 1.35 -0.94 0.98 0.00 0.00 173.24 174.60 2cql s SER -1 N 0.08 6.86 0.00 7.02 1.04 -1.26 -4.62 113.70 122.83 2cql s SER -1 Ca -0.00 2.35 0.00 0.00 0.48 0.00 0.00 55.95 58.78 2cql s SER -1 Cb -0.01 -2.60 0.00 0.00 0.10 0.00 0.00 66.02 63.51 2cql s SER -1 CO -0.00 -0.59 0.00 0.61 0.98 0.00 0.00 173.24 174.24 2cql n GLY 0 N 2.97 -1.55 0.23 7.32 0.00 -1.26 -4.93 105.19 107.97 2cql n GLY 0 Ca 0.09 0.57 0.16 0.00 0.00 0.00 0.00 46.02 46.83 2cql n GLY 0 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2cql h MET 1 N 0.00 0.00 -6.38 1.61 -0.00 -2.01 -3.43 114.93 104.72 2cql h MET 1 Ca 0.00 0.00 -0.55 0.00 -0.00 0.00 0.00 59.70 59.15 2cql h MET 1 Cb 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 31.60 31.56 2cql h MET 1 CO 0.00 0.00 -0.07 -1.59 -0.00 0.00 0.00 176.91 175.25 2cql s LYS 2 N -3.55 3.97 -0.26 -0.10 -2.85 -1.26 -5.08 119.74 110.61 2cql s LYS 2 Ca 0.02 0.50 -0.09 0.00 -1.00 0.00 0.00 55.97 55.40 2cql s LYS 2 Cb 0.09 -2.86 0.11 0.00 -2.06 0.00 0.00 37.83 33.11 2cql s LYS 2 CO 0.51 0.43 0.56 0.99 0.10 0.00 0.00 175.35 177.95 2cql s THR 3 N -1.55 -0.82 -0.17 3.79 2.01 -1.26 -4.57 115.64 113.07 2cql s THR 3 Ca 0.40 0.06 -0.07 0.00 0.31 0.00 0.00 61.69 62.39 2cql s THR 3 Cb -0.14 -0.87 -0.04 0.00 0.01 0.00 0.00 72.50 71.45 2cql s THR 3 CO 0.20 0.03 0.08 -0.63 -0.69 0.00 0.00 174.62 173.60 2cql s ILE 4 N 2.72 4.95 -0.93 1.82 1.09 -1.26 -4.94 121.20 124.64 2cql s ILE 4 Ca -0.05 0.02 -0.17 0.00 -1.10 0.00 0.00 60.65 59.35 2cql s ILE 4 Cb -0.12 -3.21 0.15 0.00 -1.06 0.00 0.00 42.46 38.22 2cql s ILE 4 CO -0.17 0.49 1.08 -0.76 -0.10 0.00 0.00 174.94 175.48 2cql s LEU 5 N 0.07 5.40 -0.23 2.97 2.01 -1.26 -4.59 118.68 123.05 2cql s LEU 5 Ca 0.06 -2.25 -0.04 0.00 0.01 0.00 0.00 54.13 51.92 2cql s LEU 5 Cb -0.12 -2.36 0.12 0.00 0.01 0.00 0.00 46.19 43.84 2cql s LEU 5 CO 0.00 -0.94 0.39 -0.94 1.01 0.00 0.00 176.35 175.88 2cql s SER 6 N 3.27 0.04 0.30 2.29 1.04 -1.26 -5.16 113.70 114.22 2cql s SER 6 Ca 0.30 0.48 0.09 0.00 0.48 0.00 0.00 55.95 57.31 2cql s SER 6 Cb -0.06 1.21 -0.06 0.00 0.10 0.00 0.00 66.02 67.22 2cql s SER 6 CO -0.09 -0.28 -0.12 0.54 0.98 0.00 0.00 173.24 174.27 2cql s ASN 7 N 2.57 3.38 0.22 7.02 2.20 -1.26 -4.90 114.94 124.17 2cql s ASN 7 Ca 0.09 -1.13 0.08 0.00 -0.94 0.00 0.00 52.86 50.95 2cql s ASN 7 Cb -0.14 -0.28 -0.04 0.00 -2.00 0.00 0.00 41.25 38.79 2cql s ASN 7 CO -0.15 -0.16 0.06 -1.10 -2.94 0.00 0.00 177.10 172.80 2cql s GLN 8 N -3.61 2.54 0.10 3.55 -1.52 -0.88 -5.00 119.66 114.84 2cql s GLN 8 Ca 0.30 -1.16 0.09 0.00 -1.95 0.00 0.00 55.36 52.63 2cql s GLN 8 Cb 0.00 -2.37 -0.03 0.00 -0.22 0.00 0.00 33.01 30.39 2cql s GLN 8 CO 0.14 0.42 -0.22 0.95 -0.25 0.00 0.00 175.29 176.33 2cql s THR 9 N -2.00 1.79 0.09 -0.19 -4.23 -1.26 -0.79 115.64 109.05 2cql s THR 9 Ca 0.30 -1.55 0.10 0.00 -1.18 0.00 0.00 61.69 59.36 2cql s THR 9 Cb -0.08 -1.62 -0.04 0.00 1.34 0.00 0.00 72.50 72.10 2cql s THR 9 CO 0.21 -0.02 -0.24 -0.69 -0.54 0.00 0.00 174.62 173.34 2cql s VAL 10 N -1.12 2.38 -0.10 2.29 1.01 0.25 -4.95 120.40 120.16 2cql s VAL 10 Ca 0.08 -1.55 -0.01 0.00 0.00 0.00 0.00 61.98 60.49 2cql s VAL 10 Cb -0.10 -2.02 -0.03 0.00 0.00 0.00 0.00 36.38 34.23 2cql s VAL 10 CO 0.04 0.20 -0.06 -0.62 0.00 0.00 0.00 175.10 174.66 2cql s ASP 11 N -1.78 4.69 -0.02 3.32 -1.08 -1.26 -1.38 116.67 119.16 2cql s ASP 11 Ca 0.14 -0.07 0.06 0.00 -0.52 0.00 0.00 52.55 52.16 2cql s ASP 11 Cb -0.10 -1.42 -0.01 0.00 -1.46 0.00 0.00 42.92 39.92 2cql s ASP 11 CO 0.05 0.29 -0.19 -0.63 0.52 0.00 0.00 175.17 175.21 2cql s ILE 12 N -0.35 1.55 0.00 4.11 1.01 -0.37 -4.96 121.20 122.19 2cql s ILE 12 Ca 0.05 -0.83 0.00 0.00 0.00 0.00 0.00 60.65 59.88 2cql s ILE 12 Cb -0.12 -1.30 0.00 0.00 0.01 0.00 0.00 42.46 41.05 2cql s ILE 12 CO 0.02 0.44 0.00 -0.81 0.00 0.00 0.00 174.94 174.59 2cql n PRO 13 N 2.73 -0.62 -0.03 2.79 -0.04 -1.26 -4.40 135.00 134.17 2cql n PRO 13 Ca -0.16 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.33 2cql n PRO 13 Cb 0.53 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.87 2cql n PRO 13 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2cql n GLU 14 N -1.21 0.86 -0.04 0.54 0.28 -1.26 -4.34 120.64 115.48 2cql n GLU 14 Ca 0.00 -0.10 0.02 0.00 -0.16 0.00 0.00 57.16 56.93 2cql n GLU 14 Cb 0.00 -1.37 0.09 0.00 1.43 0.00 0.00 31.44 31.59 2cql n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 2cql n ASN 15 N -2.21 0.41 -4.04 -1.84 5.15 -1.26 -4.77 115.26 106.70 2cql n ASN 15 Ca -0.10 -1.93 -0.18 0.00 -0.60 0.00 0.00 54.58 51.77 2cql n ASN 15 Cb 0.60 -0.05 -0.14 0.00 -0.53 0.00 0.00 39.78 39.66 2cql n ASN 15 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 2cql s VAL 16 N -1.90 0.73 -0.15 3.44 1.01 -1.26 -4.40 120.40 117.87 2cql s VAL 16 Ca 0.08 -0.54 0.02 0.00 0.00 0.00 0.00 61.98 61.54 2cql s VAL 16 Cb 0.04 -0.64 0.01 0.00 0.00 0.00 0.00 36.38 35.79 2cql s VAL 16 CO 0.06 0.10 -0.20 -1.81 0.00 0.00 0.00 175.10 173.26 2cql s ASP 17 N -0.48 3.30 -0.04 3.32 1.01 -0.46 -4.80 116.67 118.51 2cql s ASP 17 Ca 0.02 -0.56 0.06 0.00 0.71 0.00 0.00 52.55 52.78 2cql s ASP 17 Cb -0.05 -1.49 -0.01 0.00 1.01 0.00 0.00 42.92 42.39 2cql s ASP 17 CO -0.00 0.08 -0.24 -0.63 0.21 0.00 0.00 175.17 174.59 2cql s ILE 18 N 0.83 1.92 -0.13 0.77 1.09 -1.26 0.61 121.20 125.03 2cql s ILE 18 Ca -0.06 -1.01 0.02 0.00 -1.10 0.00 0.00 60.65 58.50 2cql s ILE 18 Cb -0.15 -1.62 0.00 0.00 -1.06 0.00 0.00 42.46 39.63 2cql s ILE 18 CO -0.02 0.54 -0.20 -0.89 -0.10 0.00 0.00 174.94 174.27 2cql s THR 19 N -0.26 2.31 -0.26 2.92 2.01 0.43 -4.99 115.64 117.81 2cql s THR 19 Ca 0.00 -0.91 -0.10 0.00 0.31 0.00 0.00 61.69 61.00 2cql s THR 19 Cb -0.12 -1.93 -0.04 0.00 0.01 0.00 0.00 72.50 70.41 2cql s THR 19 CO 0.02 0.54 0.15 -0.76 -0.69 0.00 0.00 174.62 173.88 2cql s LEU 20 N 0.62 3.89 -0.33 4.42 1.43 -1.26 -1.34 118.68 126.11 2cql s LEU 20 Ca -0.11 -0.03 0.00 0.00 -1.03 0.00 0.00 54.13 52.97 2cql s LEU 20 Cb -0.16 -2.06 0.10 0.00 0.03 0.00 0.00 46.19 44.10 2cql s LEU 20 CO 0.03 -0.01 0.10 -0.54 0.23 0.00 0.00 176.35 176.16 2cql s LYS 21 N 1.50 0.92 4.63 1.70 1.02 -0.70 -5.02 119.74 123.80 2cql s LYS 21 Ca 0.07 -1.33 0.00 0.00 0.02 0.00 0.00 55.97 54.72 2cql s LYS 21 Cb -0.15 -2.27 0.00 0.00 -0.52 0.00 0.00 37.83 34.89 2cql s LYS 21 CO 0.07 -1.00 0.00 0.41 -0.92 0.00 0.00 175.35 173.92 2cql n GLY 22 N 4.59 0.61 0.51 -3.33 0.00 -1.26 -0.64 105.19 105.68 2cql n GLY 22 Ca 0.00 0.57 0.07 0.00 0.00 0.00 0.00 46.02 46.67 2cql n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cql n ARG 23 N 0.00 1.87 -5.06 1.61 1.74 -1.26 -4.96 116.66 110.60 2cql n ARG 23 Ca 0.00 -2.82 -0.32 0.00 -0.77 0.00 0.00 57.85 53.93 2cql n ARG 23 Cb 0.00 -1.66 -0.17 0.00 -1.02 0.00 0.00 32.46 29.62 2cql n ARG 23 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2cql s THR 24 N -2.96 2.18 -0.27 0.55 2.01 0.19 -0.90 115.64 116.44 2cql s THR 24 Ca 0.37 -0.97 -0.08 0.00 0.31 0.00 0.00 61.69 61.32 2cql s THR 24 Cb 0.32 -1.85 -0.02 0.00 0.01 0.00 0.00 72.50 70.96 2cql s THR 24 CO 0.03 0.55 0.11 -0.69 -0.69 0.00 0.00 174.62 173.93 2cql s VAL 25 N 0.44 4.50 -0.15 3.82 1.01 -0.08 -1.73 120.40 128.22 2cql s VAL 25 Ca -0.16 -0.22 -0.03 0.00 0.00 0.00 0.00 61.98 61.57 2cql s VAL 25 Cb -0.17 -3.17 -0.02 0.00 0.00 0.00 0.00 36.38 33.01 2cql s VAL 25 CO 0.06 0.24 -0.06 -0.63 0.00 0.00 0.00 175.10 174.71 2cql s ILE 26 N 1.63 3.70 -0.07 2.22 1.01 -0.45 -0.13 121.20 129.11 2cql s ILE 26 Ca 0.06 -0.43 0.04 0.00 0.00 0.00 0.00 60.65 60.32 2cql s ILE 26 Cb -0.16 -2.61 -0.00 0.00 0.01 0.00 0.00 42.46 39.70 2cql s ILE 26 CO 0.05 0.50 -0.22 -0.69 0.00 0.00 0.00 174.94 174.59 2cql s VAL 27 N 0.33 1.82 -0.06 2.92 1.01 0.15 -0.43 120.40 126.14 2cql s VAL 27 Ca -0.06 -0.91 0.04 0.00 0.00 0.00 0.00 61.98 61.06 2cql s VAL 27 Cb -0.15 -1.57 -0.00 0.00 0.00 0.00 0.00 36.38 34.66 2cql s VAL 27 CO 0.04 0.51 -0.20 -0.75 0.00 0.00 0.00 175.10 174.69 2cql s LYS 28 N 0.17 2.28 0.11 2.72 2.20 0.20 -0.62 119.74 126.80 2cql s LYS 28 Ca -0.11 -0.72 -0.01 0.00 -0.36 0.00 0.00 55.97 54.77 2cql s LYS 28 Cb -0.15 -1.87 -0.04 0.00 -1.51 0.00 0.00 37.83 34.26 2cql s LYS 28 CO 0.05 0.23 0.03 0.20 -0.36 0.00 0.00 175.35 175.51 2cql s GLY 29 N 0.15 0.87 0.00 5.54 0.00 0.50 -1.36 107.32 113.03 2cql s GLY 29 Ca -0.09 -1.41 0.15 0.00 0.00 0.00 0.00 44.72 43.36 2cql s GLY 29 CO 0.04 -1.36 1.31 -1.55 0.00 0.00 0.00 173.10 171.54 2cql n PRO 30 N -0.05 0.49 0.00 2.90 -0.04 -1.06 -1.88 135.00 135.35 2cql n PRO 30 Ca -0.08 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.39 2cql n PRO 30 Cb 0.63 -1.48 -0.01 0.00 -0.04 0.00 0.00 33.50 32.60 2cql n PRO 30 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2cql n ARG 31 N -0.98 5.01 0.00 0.54 5.12 0.77 -5.02 116.66 122.11 2cql n ARG 31 Ca 0.11 -0.12 0.00 0.00 -1.93 0.00 0.00 57.85 55.91 2cql n ARG 31 Cb 0.05 -0.68 0.00 0.00 -1.16 0.00 0.00 32.46 30.67 2cql n ARG 31 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2cql n GLY 32 N 0.88 1.06 3.07 -0.13 0.00 -0.79 -4.88 105.19 104.40 2cql n GLY 32 Ca 0.01 -1.25 -0.31 0.00 0.00 0.00 0.00 46.02 44.47 2cql n GLY 32 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cql s THR 33 N -1.96 1.73 -0.04 2.61 2.01 -1.26 -0.37 115.64 118.35 2cql s THR 33 Ca 0.00 -0.75 0.06 0.00 0.31 0.00 0.00 61.69 61.31 2cql s THR 33 Cb 0.00 -1.58 -0.01 0.00 0.01 0.00 0.00 72.50 70.92 2cql s THR 33 CO 0.00 0.48 -0.22 -0.76 -0.69 0.00 0.00 174.62 173.44 2cql s LEU 34 N 1.23 2.01 0.11 4.42 1.43 0.21 -5.01 118.68 123.08 2cql s LEU 34 Ca 0.00 -0.43 0.04 0.00 -1.03 0.00 0.00 54.13 52.71 2cql s LEU 34 Cb -0.14 -1.19 -0.04 0.00 0.03 0.00 0.00 46.19 44.85 2cql s LEU 34 CO -0.08 0.22 -0.10 0.00 0.23 0.00 0.00 176.35 176.63 2cql s ARG 35 N -0.20 0.93 0.03 1.70 1.70 -1.26 0.33 118.95 122.17 2cql s ARG 35 Ca -0.00 -1.27 -0.02 0.00 -0.47 0.00 0.00 55.73 53.97 2cql s ARG 35 Cb -0.12 -0.57 -0.02 0.00 -0.57 0.00 0.00 34.95 33.68 2cql s ARG 35 CO 0.02 0.08 0.00 0.50 -1.08 0.00 0.00 175.30 174.82 2cql s ARG 36 N -3.16 0.42 -0.10 3.89 6.06 0.82 -4.99 118.95 121.89 2cql s ARG 36 Ca 0.10 -0.73 0.04 0.00 -2.50 0.00 0.00 55.73 52.63 2cql s ARG 36 Cb -0.01 0.15 0.00 0.00 0.06 0.00 0.00 34.95 35.16 2cql s ARG 36 CO 0.00 -0.08 -0.22 0.34 -2.50 0.00 0.00 175.30 172.84 2cql s ASP 37 N -1.83 2.96 -0.25 -2.12 2.15 -1.26 -0.90 116.67 115.42 2cql s ASP 37 Ca -0.10 -0.54 0.13 0.00 0.43 0.00 0.00 52.55 52.47 2cql s ASP 37 Cb -0.05 -1.35 0.47 0.00 -0.30 0.00 0.00 42.92 41.68 2cql s ASP 37 CO -0.03 0.14 1.17 0.49 -0.17 0.00 0.00 175.17 176.77 2cql n PHE 38 N 3.63 1.82 0.02 -5.34 3.72 -0.08 -4.84 117.46 116.39 2cql n PHE 38 Ca -0.19 -1.99 -0.11 0.00 -0.05 0.00 0.00 57.45 55.11 2cql n PHE 38 Cb 0.53 -0.29 -0.08 0.00 -0.94 0.00 0.00 39.48 38.70 2cql n PHE 38 CO 0.00 0.00 0.00 -0.97 -0.05 0.00 0.00 176.76 175.74 2cql h ASN 39 N 2.06 -0.13 -0.25 4.37 -1.24 -1.96 -3.17 115.58 115.27 2cql h ASN 39 Ca 0.15 -0.44 0.07 0.00 0.71 0.00 0.00 56.30 56.79 2cql h ASN 39 Cb 1.42 0.03 -0.01 0.00 0.73 0.00 0.00 38.32 40.49 2cql h ASN 39 CO 0.46 0.49 0.79 1.12 -1.29 0.00 0.00 177.43 179.00 2cql h HIS 40 N -0.87 0.00 -3.23 0.67 2.07 -1.94 -3.37 115.15 108.48 2cql h HIS 40 Ca -0.02 0.00 -0.62 0.00 -2.85 0.00 0.00 60.37 56.88 2cql h HIS 40 Cb 0.56 0.00 -0.15 0.00 2.57 0.00 0.00 27.41 30.39 2cql h HIS 40 CO 0.11 0.00 -0.56 0.42 -3.07 0.00 0.00 177.93 174.83 2cql s ILE 41 N -4.18 4.85 -0.93 6.12 1.01 -1.20 -5.05 121.20 121.82 2cql s ILE 41 Ca -0.02 -0.02 -0.17 0.00 0.00 0.00 0.00 60.65 60.44 2cql s ILE 41 Cb 0.07 -3.17 0.16 0.00 0.01 0.00 0.00 42.46 39.53 2cql s ILE 41 CO 0.23 0.48 1.07 0.54 0.00 0.00 0.00 174.94 177.27 2cql s ASN 42 N 0.15 6.70 0.36 3.58 4.22 -1.26 -4.96 114.94 123.72 2cql s ASN 42 Ca 0.05 -2.27 0.01 0.00 -2.14 0.00 0.00 52.86 48.51 2cql s ASN 42 Cb -0.12 -2.36 -0.01 0.00 1.28 0.00 0.00 41.25 40.05 2cql s ASN 42 CO 0.00 -0.92 0.05 1.33 -2.04 0.00 0.00 177.10 175.52 2cql n VAL 43 N 5.06 0.00 -5.04 3.54 0.24 -1.26 -4.46 118.33 116.41 2cql n VAL 43 Ca 0.23 -1.86 -0.32 0.00 -2.04 0.00 0.00 64.34 60.34 2cql n VAL 43 Cb 0.48 0.51 -0.15 0.00 -1.47 0.00 0.00 33.84 33.21 2cql n VAL 43 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2cql s GLU 44 N -3.33 2.65 0.02 7.34 0.41 -0.42 -4.94 118.70 120.44 2cql s GLU 44 Ca 0.07 -0.79 -0.01 0.00 -0.41 0.00 0.00 54.97 53.84 2cql s GLU 44 Cb 0.00 -2.32 -0.02 0.00 -1.78 0.00 0.00 34.13 30.01 2cql s GLU 44 CO 0.05 0.46 -0.01 -0.51 -0.49 0.00 0.00 175.26 174.76 2cql s LEU 45 N -0.32 2.16 0.12 1.80 1.43 -1.26 0.30 118.68 122.91 2cql s LEU 45 Ca 0.02 -0.51 -0.14 0.00 -1.03 0.00 0.00 54.13 52.48 2cql s LEU 45 Cb -0.13 0.19 0.02 0.00 0.03 0.00 0.00 46.19 46.31 2cql s LEU 45 CO 0.02 -0.34 0.34 -0.44 0.23 0.00 0.00 176.35 176.17 2cql s SER 46 N -1.59 -0.13 -0.11 2.29 0.01 -0.89 -4.98 113.70 108.30 2cql s SER 46 Ca -0.14 -0.42 -0.02 0.00 1.31 0.00 0.00 55.95 56.69 2cql s SER 46 Cb -0.08 0.44 -0.03 0.00 0.21 0.00 0.00 66.02 66.56 2cql s SER 46 CO -0.02 -0.82 -0.03 -0.22 0.41 0.00 0.00 173.24 172.56 2cql s LEU 47 N -2.82 3.34 0.01 2.44 0.20 -1.26 -0.99 118.68 119.60 2cql s LEU 47 Ca 0.04 -0.01 0.02 0.00 0.69 0.00 0.00 54.13 54.87 2cql s LEU 47 Cb 0.03 -1.77 -0.01 0.00 -0.43 0.00 0.00 46.19 44.00 2cql s LEU 47 CO -0.12 0.29 -0.08 -0.76 -0.29 0.00 0.00 176.35 175.39 2cql s LEU 48 N -0.33 2.09 -0.38 -0.68 1.43 -0.81 -4.91 118.68 115.09 2cql s LEU 48 Ca 0.06 -0.27 0.11 0.00 -1.03 0.00 0.00 54.13 53.00 2cql s LEU 48 Cb -0.12 -0.34 0.41 0.00 0.03 0.00 0.00 46.19 46.16 2cql s LEU 48 CO 0.02 0.01 1.24 0.61 0.23 0.00 0.00 176.35 178.46 2cql n GLY 49 N 2.42 1.38 0.17 -3.19 0.00 -1.26 -1.00 105.19 103.71 2cql n GLY 49 Ca -0.16 -0.45 -0.11 0.00 0.00 0.00 0.00 46.02 45.31 2cql n GLY 49 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2cql h LYS 50 N 2.30 0.51 0.00 1.61 1.57 -1.97 -3.40 116.57 117.19 2cql h LYS 50 Ca -0.22 -0.14 -0.06 0.00 -1.87 0.00 0.00 60.65 58.35 2cql h LYS 50 Cb 1.26 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 33.50 2cql h LYS 50 CO 0.09 0.62 -1.21 1.17 -0.57 0.00 0.00 179.45 179.55 2cql n LYS 51 N -4.62 0.08 -3.87 3.15 3.00 -1.26 -5.10 118.16 109.55 2cql n LYS 51 Ca -0.02 0.03 -0.10 0.00 -0.00 0.00 0.00 58.31 58.22 2cql n LYS 51 Cb 0.22 -0.71 -0.09 0.00 0.00 0.00 0.00 35.03 34.45 2cql n LYS 51 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 2cql s LYS 52 N -2.07 0.66 -0.59 1.64 1.02 -1.26 -5.08 119.74 114.06 2cql s LYS 52 Ca -0.05 -0.67 -0.38 0.00 0.02 0.00 0.00 55.97 54.89 2cql s LYS 52 Cb 0.02 0.27 -0.17 0.00 -0.52 0.00 0.00 37.83 37.43 2cql s LYS 52 CO 0.07 -0.19 2.31 1.63 -0.92 0.00 0.00 175.35 178.25 2cql n LYS 53 N 0.70 0.31 -4.28 1.68 5.02 -1.26 -4.49 118.16 115.84 2cql n LYS 53 Ca -0.19 0.07 -0.21 0.00 -2.02 0.00 0.00 58.31 55.96 2cql n LYS 53 Cb 0.59 -1.83 -0.13 0.00 -0.02 0.00 0.00 35.03 33.64 2cql n LYS 53 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2cql s ARG 54 N 6.93 0.96 -0.14 1.97 0.52 -0.17 -1.23 118.95 127.79 2cql s ARG 54 Ca 1.20 -0.95 -0.00 0.00 -0.52 0.00 0.00 55.73 55.46 2cql s ARG 54 Cb -1.22 -1.03 -0.01 0.00 0.52 0.00 0.00 34.95 33.21 2cql s ARG 54 CO 0.56 0.24 -0.13 -1.17 0.02 0.00 0.00 175.30 174.82 2cql s LEU 55 N -1.58 2.67 -0.20 2.53 2.96 -0.48 -1.93 118.68 122.66 2cql s LEU 55 Ca 0.02 -0.36 -0.17 0.00 -0.22 0.00 0.00 54.13 53.40 2cql s LEU 55 Cb -0.09 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 44.95 2cql s LEU 55 CO 0.02 0.14 0.44 -0.60 -1.32 0.00 0.00 176.35 175.03 2cql s ARG 56 N 0.52 4.18 -0.21 1.98 3.52 -0.16 0.84 118.95 129.61 2cql s ARG 56 Ca -0.09 0.27 -0.05 0.00 -0.13 0.00 0.00 55.73 55.73 2cql s ARG 56 Cb -0.16 -3.54 -0.02 0.00 -1.56 0.00 0.00 34.95 29.66 2cql s ARG 56 CO 0.04 -0.07 0.01 0.08 -0.81 0.00 0.00 175.30 174.55 2cql s VAL 57 N 1.41 4.01 0.12 7.11 1.01 0.03 -2.10 120.40 131.99 2cql s VAL 57 Ca 0.21 -0.29 0.05 0.00 0.00 0.00 0.00 61.98 61.94 2cql s VAL 57 Cb -0.15 -2.83 -0.04 0.00 0.00 0.00 0.00 36.38 33.37 2cql s VAL 57 CO 0.09 0.42 -0.11 -1.81 0.00 0.00 0.00 175.10 173.68 2cql s ASP 58 N 1.09 1.70 0.11 3.32 1.11 0.15 -2.06 116.67 122.09 2cql s ASP 58 Ca 0.03 -0.85 -0.01 0.00 0.18 0.00 0.00 52.55 51.90 2cql s ASP 58 Cb -0.14 -0.02 -0.04 0.00 1.07 0.00 0.00 42.92 43.78 2cql s ASP 58 CO 0.02 -0.24 0.03 -0.54 1.18 0.00 0.00 175.17 175.62 2cql s LYS 59 N -2.94 0.85 -0.92 8.23 -0.14 -1.26 -1.30 119.74 122.27 2cql s LYS 59 Ca 0.09 -1.39 -0.21 0.00 -1.36 0.00 0.00 55.97 53.11 2cql s LYS 59 Cb -0.02 0.22 -0.24 0.00 -1.68 0.00 0.00 37.83 36.10 2cql s LYS 59 CO 0.01 -0.22 2.40 -2.67 -0.76 0.00 0.00 175.35 174.12 2cql n TRP 60 N -0.05 0.51 -1.51 3.18 2.14 -1.26 -4.74 117.44 115.70 2cql n TRP 60 Ca -0.08 0.14 -0.50 0.00 2.07 0.00 0.00 57.50 59.13 2cql n TRP 60 Cb 0.63 -1.66 -0.04 0.00 -0.81 0.00 0.00 31.31 29.42 2cql n TRP 60 CO 0.00 0.00 0.00 0.91 2.07 0.00 0.00 177.69 180.67 2cql n TRP 61 N 10.15 0.66 0.00 -2.67 8.01 -1.26 -4.65 117.44 127.68 2cql n TRP 61 Ca 0.61 0.84 0.00 0.00 -1.31 0.00 0.00 57.50 57.64 2cql n TRP 61 Cb 0.19 -2.15 0.00 0.00 -2.01 0.00 0.00 31.31 27.34 2cql n TRP 61 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 2cql n GLY 62 N 1.81 -0.37 2.24 6.99 0.00 -1.26 -4.77 105.19 109.83 2cql n GLY 62 Ca 0.16 -0.05 -0.20 0.00 0.00 0.00 0.00 46.02 45.93 2cql n GLY 62 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2cql n ASN 63 N 0.00 -3.45 -1.00 1.61 5.15 -1.26 -4.56 115.26 111.75 2cql n ASN 63 Ca 0.00 -0.59 -0.01 0.00 -0.60 0.00 0.00 54.58 53.38 2cql n ASN 63 Cb 0.00 -0.69 0.07 0.00 -0.53 0.00 0.00 39.78 38.63 2cql n ASN 63 CO 0.00 0.00 0.00 -1.14 1.40 0.00 0.00 177.26 177.52 2cql n ARG 64 N -4.33 1.62 0.08 1.20 0.63 -1.26 -3.94 116.66 110.67 2cql n ARG 64 Ca 0.09 -0.68 -0.11 0.00 -0.92 0.00 0.00 57.85 56.23 2cql n ARG 64 Cb 0.40 -1.50 -0.05 0.00 0.45 0.00 0.00 32.46 31.77 2cql n ARG 64 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 2cql h LYS 65 N 0.61 0.24 -0.09 -0.14 1.63 -1.94 -3.17 116.57 113.71 2cql h LYS 65 Ca 0.06 -0.29 0.03 0.00 -0.85 0.00 0.00 60.65 59.59 2cql h LYS 65 Cb 1.07 0.09 -0.00 0.00 -0.60 0.00 0.00 32.23 32.79 2cql h LYS 65 CO 0.17 1.03 0.11 1.05 -3.45 0.00 0.00 179.45 178.36 2cql h GLU 66 N 0.12 0.00 -0.23 1.90 4.11 -1.86 -1.60 114.58 117.02 2cql h GLU 66 Ca -0.06 0.00 -0.06 0.00 0.07 0.00 0.00 59.36 59.31 2cql h GLU 66 Cb 1.62 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.86 2cql h GLU 66 CO 0.15 0.00 -0.09 1.25 0.07 0.00 0.00 179.01 180.40 2cql h LEU 67 N 0.00 0.47 -0.38 3.06 6.46 -1.85 -1.04 115.31 122.03 2cql h LEU 67 Ca 0.04 -0.39 -0.09 0.00 -0.12 0.00 0.00 57.88 57.33 2cql h LEU 67 Cb 0.26 -0.13 -0.01 0.00 -0.73 0.00 0.00 40.66 40.05 2cql h LEU 67 CO -0.00 0.76 -0.10 0.00 -0.62 0.00 0.00 178.44 178.47 2cql h ALA 68 N 0.73 0.52 -0.69 1.25 0.00 -1.45 -1.97 119.26 117.65 2cql h ALA 68 Ca 0.05 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 2cql h ALA 68 Cb 0.57 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 2cql h ALA 68 CO 0.03 0.39 0.22 1.15 0.00 0.00 0.00 179.25 181.04 2cql h THR 69 N 0.54 1.25 -0.47 0.00 2.02 -1.41 -2.30 112.91 112.55 2cql h THR 69 Ca 0.09 -0.86 -0.12 0.00 0.77 0.00 0.00 66.41 66.29 2cql h THR 69 Cb 0.62 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 67.50 2cql h THR 69 CO 0.04 0.34 -0.18 0.58 0.37 0.00 0.00 175.52 176.67 2cql h VAL 70 N 1.02 1.27 -0.41 3.16 2.07 -1.10 -1.89 116.25 120.38 2cql h VAL 70 Ca 0.23 -1.32 -0.01 0.00 0.82 0.00 0.00 66.70 66.41 2cql h VAL 70 Cb 0.28 1.09 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 2cql h VAL 70 CO -0.01 0.46 0.21 0.03 0.02 0.00 0.00 177.57 178.27 2cql h ARG 71 N 0.81 0.59 0.07 1.57 3.08 -1.08 0.30 114.38 119.73 2cql h ARG 71 Ca 0.12 -0.08 -0.00 0.00 0.07 0.00 0.00 59.98 60.08 2cql h ARG 71 Cb 0.73 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.67 2cql h ARG 71 CO 0.06 0.50 -0.04 1.15 -1.07 0.00 0.00 179.97 180.58 2cql h THR 72 N 0.53 1.08 -0.25 2.04 2.02 -1.35 -2.07 112.91 114.91 2cql h THR 72 Ca 0.14 -0.53 -0.01 0.00 0.77 0.00 0.00 66.41 66.78 2cql h THR 72 Cb 0.10 1.43 -0.01 0.00 -1.74 0.00 0.00 68.15 67.93 2cql h THR 72 CO -0.02 0.13 0.13 0.40 0.37 0.00 0.00 175.52 176.53 2cql h ILE 73 N -0.34 1.13 -0.82 3.11 2.04 -1.28 -1.87 117.51 119.48 2cql h ILE 73 Ca -0.01 -0.37 0.11 0.00 1.00 0.00 0.00 64.86 65.59 2cql h ILE 73 Cb 0.29 0.91 -0.08 0.00 -0.74 0.00 0.00 36.82 37.21 2cql h ILE 73 CO 0.02 0.13 0.45 0.00 0.00 0.00 0.00 178.15 178.74 2cql h SER 75 N 0.71 0.74 0.07 0.00 0.87 -1.09 -1.25 113.55 113.60 2cql h SER 75 Ca 0.42 -0.23 -0.00 0.00 -1.23 0.00 0.00 61.79 60.74 2cql h SER 75 Cb 0.47 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 62.23 2cql h SER 75 CO -0.29 0.90 -0.03 0.45 -0.53 0.00 0.00 176.83 177.33 2cql h HIS 76 N 0.66 -0.08 -0.09 2.24 -0.00 -0.32 0.13 115.15 117.69 2cql h HIS 76 Ca 0.11 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.47 2cql h HIS 76 Cb 0.63 0.03 -0.00 0.00 -0.00 0.00 0.00 27.41 28.07 2cql h HIS 76 CO 0.03 0.14 0.05 0.28 -0.00 0.00 0.00 177.93 178.43 2cql h VAL 77 N -0.30 1.11 -0.79 2.45 2.07 -1.11 -1.04 116.25 118.63 2cql h VAL 77 Ca -0.01 -0.31 -0.01 0.00 0.82 0.00 0.00 66.70 67.20 2cql h VAL 77 Cb 0.26 1.15 -0.04 0.00 -1.52 0.00 0.00 31.29 31.14 2cql h VAL 77 CO 0.02 0.09 0.48 1.56 0.02 0.00 0.00 177.57 179.74 2cql h GLN 78 N 0.03 1.08 -0.78 1.57 1.08 -1.22 -2.16 115.11 114.71 2cql h GLN 78 Ca 0.03 -0.10 -0.05 0.00 -1.45 0.00 0.00 58.65 57.09 2cql h GLN 78 Cb 0.11 -0.23 -0.03 0.00 -0.05 0.00 0.00 27.48 27.28 2cql h GLN 78 CO -0.00 0.76 0.31 -0.97 -0.95 0.00 0.00 178.83 177.98 2cql h ASN 79 N 1.09 1.07 -0.58 1.46 -1.24 -0.54 -2.04 115.58 114.79 2cql h ASN 79 Ca 0.28 -0.17 -0.02 0.00 0.71 0.00 0.00 56.30 57.11 2cql h ASN 79 Cb -0.04 -0.28 -0.03 0.00 0.73 0.00 0.00 38.32 38.71 2cql h ASN 79 CO -0.05 0.95 0.28 0.24 -1.29 0.00 0.00 177.43 177.55 2cql h MET 80 N 1.13 0.83 0.04 6.67 2.86 -0.72 -0.79 114.93 124.96 2cql h MET 80 Ca 0.26 -0.12 -0.00 0.00 -2.06 0.00 0.00 59.70 57.77 2cql h MET 80 Cb 0.22 -0.15 0.00 0.00 0.06 0.00 0.00 31.60 31.73 2cql h MET 80 CO -0.02 0.68 -0.02 0.82 1.06 0.00 0.00 176.91 179.43 2cql h ILE 81 N 0.79 1.05 -0.38 -1.22 2.04 -1.13 -0.27 117.51 118.38 2cql h ILE 81 Ca 0.20 -0.28 -0.00 0.00 1.00 0.00 0.00 64.86 65.77 2cql h ILE 81 Cb 0.12 1.23 -0.02 0.00 -0.74 0.00 0.00 36.82 37.42 2cql h ILE 81 CO -0.02 0.07 0.23 0.11 0.00 0.00 0.00 178.15 178.53 2cql h LYS 82 N -0.18 0.51 -0.14 2.37 1.57 -1.27 0.12 116.57 119.56 2cql h LYS 82 Ca -0.01 -0.04 -0.20 0.00 -1.87 0.00 0.00 60.65 58.53 2cql h LYS 82 Cb 0.16 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.36 2cql h LYS 82 CO 0.01 0.36 -0.74 0.78 -0.57 0.00 0.00 179.45 179.29 2cql h GLY 83 N 0.57 0.71 1.53 3.86 0.00 -0.82 0.54 103.07 109.46 2cql h GLY 83 Ca 0.14 -0.99 0.00 0.00 0.00 0.00 0.00 47.33 46.48 2cql h GLY 83 CO -0.03 0.88 -0.17 3.33 0.00 0.00 0.00 176.54 180.56 2cql n VAL 84 N -3.90 0.00 0.08 4.60 0.24 -0.14 -1.26 118.33 117.95 2cql n VAL 84 Ca -0.06 -0.01 0.05 0.00 -2.04 0.00 0.00 64.34 62.28 2cql n VAL 84 Cb 0.72 -0.21 -0.07 0.00 -1.47 0.00 0.00 33.84 32.80 2cql n VAL 84 CO 0.00 0.00 0.00 0.35 -2.14 0.00 0.00 176.83 175.04 2cql n THR 85 N -1.42 0.00 0.03 3.34 -2.24 0.38 -0.16 114.28 114.20 2cql n THR 85 Ca 0.08 -0.23 -0.01 0.00 -2.27 0.00 0.00 64.05 61.61 2cql n THR 85 Cb 0.33 0.42 -0.00 0.00 -2.10 0.00 0.00 70.33 68.97 2cql n THR 85 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 2cql n LEU 86 N -1.72 1.07 0.00 3.22 4.77 0.19 -4.89 117.00 119.64 2cql n LEU 86 Ca -0.01 0.14 0.00 0.00 -0.03 0.00 0.00 56.01 56.11 2cql n LEU 86 Cb 0.23 -0.35 0.00 0.00 -2.33 0.00 0.00 43.42 40.97 2cql n LEU 86 CO 0.20 -0.66 0.00 0.61 -1.33 0.00 0.00 177.39 176.21 2cql n GLY 87 N 3.21 0.95 3.84 -0.72 0.00 -0.39 -5.02 105.19 107.06 2cql n GLY 87 Ca -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.97 2cql n GLY 87 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cql s SER 88 N -1.20 -0.04 0.00 1.61 1.04 -1.26 -5.06 113.70 108.79 2cql s SER 88 Ca 0.00 -0.59 0.00 0.00 0.48 0.00 0.00 55.95 55.84 2cql s SER 88 Cb 0.00 0.48 0.00 0.00 0.10 0.00 0.00 66.02 66.60 2cql s SER 88 CO 0.00 -0.94 0.00 0.61 0.98 0.00 0.00 173.24 173.89 2cql n GLY 89 N -0.64 -0.52 0.00 7.32 0.00 -1.26 -4.10 105.19 105.99 2cql n GLY 89 Ca -0.04 -0.92 0.07 0.00 0.00 0.00 0.00 46.02 45.14 2cql n GLY 89 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2cql n PRO 90 N 0.00 0.17 -3.33 1.61 -0.04 -1.26 -4.88 135.00 127.27 2cql n PRO 90 Ca 0.00 0.16 -0.16 0.00 -0.04 0.00 0.00 63.50 63.47 2cql n PRO 90 Cb 0.00 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.04 2cql n PRO 90 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2cql n SER 91 N -1.32 -2.84 -4.59 3.54 7.64 -1.26 -4.97 113.62 109.82 2cql n SER 91 Ca 0.06 -0.61 -0.30 0.00 1.01 0.00 0.00 58.87 59.04 2cql n SER 91 Cb 0.13 -4.94 0.20 0.00 -1.01 0.00 0.00 64.21 58.59 2cql n SER 91 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2cql s SER 92 N -4.13 2.04 0.00 6.43 0.15 -1.26 -5.29 113.70 111.63 2cql s SER 92 Ca 0.08 1.92 0.00 0.00 0.70 0.00 0.00 55.95 58.65 2cql s SER 92 Cb -0.01 -2.47 0.00 0.00 -1.71 0.00 0.00 66.02 61.83 2cql s SER 92 CO 0.70 -3.61 0.00 0.61 1.20 0.00 0.00 173.24 172.14